[gmx-users] Restarting problem of tpbconv

minnale minnale_gnos at rediffmail.com
Sat Sep 27 17:05:55 CEST 2008


  
Hi all 
 My system was crashed inbetween simulation, so restarted the run by using tpbconv command 
tpbconv -f popc.trr -e popc.edr -s popc.tpr -o popc_restart -time 2235.2 -until 3000 it showing

 Last frame read 6173                               
WARNING: Incomplete frame: nr  6174 time 2234.600     

-------------------------------------------------------
Program tpbconv, VERSION 3.3.1
Source code file: enxio.c, line: 401

Fatal error:
Could not find frame with time 2235.200195 in 'popc.edr'
-------------------------------------------------------

when I view the popc.edr file by using gmxcheck it showing
  
Opened 3nspop128new.edr as single precision energy file
frame: 500000 (index      0), t:   1000.000  
Reading frame   6000 time 2200.000           
Last frame read 6173                               
WARNING: Incomplete frame: nr   6174 time 2234.600     

Found 6173 frames with a timestep of 0.2 ps.

its may be due in md.mdp file I am using velocites = no (I am doubting because read doing restarts webpage and tpbconv -h command I understood  "Note that a frame with coordinates and velocities is needed, which means that when you never write velocities, you can not use tpbconv and you have to start the run again from the beginning"
 
Could give me some suggestion how can I restart the crashed simulation?

Thanks alot for any suggestion. 
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